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oscillator strength and dipole integrals

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This commit is contained in:
Pierre-Francois Loos 2020-09-28 21:25:25 +02:00
parent 435d44391d
commit 0e9edb30d2
33 changed files with 283 additions and 157 deletions
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43
examples/basis.Ne.cc-pvdz
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@ -1,30 +1,29 @@
1 6
S 8
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
S 8
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
S 1
1 0.4869000 1.0000000
1 0.4869000 1.0000000
P 3
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
P 1
1 0.4317000 1.0000000
1 0.4317000 1.0000000
D 1
1 2.2020000 1.0000000

4
examples/molecule.H2
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. 1.399
H 0. 0. -0.7
H 0. 0. 0.7

9
input/basis
View File

@ -7,3 +7,12 @@ S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000

6
input/methods
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@ -1,7 +1,7 @@
# RHF UHF MOM
F T F
# MP2* MP3 MP2-F12
T F F
# MP2* MP3 MP2-F12
F F F
# CCD CCSD CCSD(T)
F F F
# drCCD rCCD lCCD pCCD
@ -13,7 +13,7 @@
# G0F2 evGF2 G0F3 evGF3
F F F F
# G0W0* evGW* qsGW
F F F
T F F
# G0T0 evGT qsGT
F F F
# MCMP2

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 1 0 0 0
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. -0.7
H 0. 0. 0.7

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1
2
H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 -0.3704240743
H 0.0000000000 0.0000000000 0.3704240743

4
input/options
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@ -1,4 +1,4 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.00001 T 5 1 1
# MP:
@ -13,6 +13,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
F F T T
F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

30
src/QuAcK/BSE2.f90
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@ -1,5 +1,4 @@
subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,EcBSE)
subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -12,8 +11,8 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nBas
@ -25,6 +24,7 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -46,14 +46,14 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
! Singlet manifold
!-------------------
if(singlet_manifold) then
if(singlet) then
ispin = 1
EcBSE(ispin) = 0d0
! Compute BSE2 excitation energies
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), &
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
OmBSE(:,ispin),rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
@ -63,12 +63,12 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if
@ -80,7 +80,7 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
! Triplet manifold
!-------------------
if(triplet_manifold) then
if(triplet) then
ispin = 2
EcBSE(ispin) = 0d0
@ -97,12 +97,12 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
if(evDyn) then
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
else
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS, &
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
end if

5
src/QuAcK/BSE2_dynamic_perturbation.f90
View File

@ -1,4 +1,4 @@
subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE
@ -18,6 +18,7 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,
integer,intent(in) :: nS
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: OmBSE(nS)
@ -56,7 +57,7 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
gapGF = eGF(nO+1) - eGF(nO)

6
src/QuAcK/BSE2_dynamic_perturbation_iterative.f90
View File

@ -1,4 +1,5 @@
subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
eHF,eGF,OmBSE,XpY,XmY)
! Compute self-consistently the dynamical effects via perturbation theory for BSE2
@ -18,6 +19,7 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
integer,intent(in) :: nS
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: OmBSE(nS)
@ -58,7 +60,7 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
if(dTDA) then
write(*,*)

15
src/QuAcK/Bethe_Salpeter.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,EcBSE)
subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies
@ -20,6 +20,7 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
double precision,intent(in) :: eW(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -70,6 +71,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,OmRPA, &
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
@ -81,11 +84,11 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA, &
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA, &
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
end if
@ -107,6 +110,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,OmRPA, &
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
!-------------------------------------------------
! Compute the dynamical screening at the BSE level
@ -118,11 +123,11 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
if(evDyn) then
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA, &
call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
else
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA, &
call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
end if

6
src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90
View File

@ -1,4 +1,5 @@
subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,OmBSE,XpY,XmY)
subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int, &
OmRPA,rho_RPA,OmBSE,XpY,XmY)
! Compute dynamical effects via perturbation theory for BSE
@ -17,6 +18,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,
integer,intent(in) :: nS
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
double precision,intent(in) :: OmBSE(nS)
@ -55,7 +57,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
if(dTDA) then
write(*,*)

6
src/QuAcK/Bethe_Salpeter_dynamic_perturbation_iterative.f90
View File

@ -1,4 +1,5 @@
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,OmBSE,XpY,XmY)
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int, &
OmRPA,rho_RPA,OmBSE,XpY,XmY)
! Compute self-consistently the dynamical effects via perturbation theory for BSE
@ -17,6 +18,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
integer,intent(in) :: nS
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
double precision,intent(in) :: OmBSE(nS)
@ -54,7 +56,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,
! Print main components of transition vectors
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
if(dTDA) then
write(*,*)

3
src/QuAcK/CIS.f90
View File

@ -1,5 +1,5 @@
subroutine CIS(singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ERI,eHF)
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF)
! Perform configuration interaction single calculation`
@ -13,6 +13,7 @@ subroutine CIS(singlet_manifold,triplet_manifold, &
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables

5
src/QuAcK/G0F2.f90
View File

@ -1,5 +1,5 @@
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a one-shot second-order Green function calculation
@ -27,6 +27,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -115,7 +116,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if

21
src/QuAcK/G0T0.f90
View File

@ -1,5 +1,5 @@
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,eG0T0)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -17,8 +17,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
@ -32,6 +32,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -212,10 +213,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
if(BSE) then
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eG0T0,EcBSE)
if(exchange_kernel) then
@ -249,8 +248,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC)
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,EcAC)
if(exchange_kernel) then
@ -270,6 +269,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,sing
end if
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
end if
end subroutine G0T0

5
src/QuAcK/G0W0.f90
View File

@ -1,6 +1,6 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI,PHF,cHF,eHF,eGW)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI,dipole_int,PHF,cHF,eHF,eGW)
! Perform G0W0 calculation
@ -34,6 +34,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -182,7 +183,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
if(exchange_kernel) then

85
src/QuAcK/QuAcK.f90
View File

@ -52,9 +52,17 @@ program QuAcK
integer :: TrialType
double precision,allocatable :: cTrial(:),gradient(:),hessian(:,:)
double precision,allocatable :: S(:,:),T(:,:),V(:,:),Hc(:,:),H(:,:),X(:,:)
double precision,allocatable :: S(:,:)
double precision,allocatable :: T(:,:)
double precision,allocatable :: V(:,:)
double precision,allocatable :: Hc(:,:)
double precision,allocatable :: H(:,:)
double precision,allocatable :: X(:,:)
double precision,allocatable :: dipole_int(:,:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:)
double precision,allocatable :: ERI_MO(:,:,:,:)
integer :: ixyz
integer :: ispin
integer :: bra1,bra2
integer :: ket1,ket2
double precision,allocatable :: ERI_MO_aaaa(:,:,:,:)
@ -225,7 +233,8 @@ program QuAcK
! Memory allocation for one- and two-electron integrals
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas))
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),H(nBas,nBas),X(nBas,nBas), &
dipole_int(nBas,nBas,ncart,nspin),ERI_AO(nBas,nBas,nBas,nBas))
! Read integrals
@ -319,7 +328,6 @@ program QuAcK
write(*,*) 'AO to MO transformation... Please be patient'
write(*,*)
if(doSph) then
allocate(ERI_MO(nBas,nBas,nBas,nBas))
@ -331,6 +339,15 @@ program QuAcK
if(unrestricted) then
! Read and transform dipole-related integrals
call read_dipole_integrals(nBas,dipole_int)
do ixyz=1,ncart
do ispin=1,nspin
call AOtoMO_transform(nBas,cHF(:,:,ispin),dipole_int(:,:,ixyz,ispin))
end do
end do
! Memory allocation
allocate(ERI_MO_aaaa(nBas,nBas,nBas,nBas),ERI_MO_aabb(nBas,nBas,nBas,nBas),ERI_MO_bbbb(nBas,nBas,nBas,nBas))
@ -379,7 +396,15 @@ program QuAcK
! Memory allocation
allocate(ERI_MO(nBas,nBas,nBas,nBas))
! Read and transform dipole-related integrals
ispin = 1
call read_dipole_integrals(nBas,dipole_int)
do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz,ispin))
end do
! 4-index transform
bra1 = 1
@ -588,11 +613,12 @@ program QuAcK
call cpu_time(start_CIS)
if(unrestricted) then
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
ERI_MO_bbbb,ERI_MO_abab,dipole_int,eHF)
else
call CIS(singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF)
call CIS(singlet,triplet,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF)
end if
call cpu_time(end_CIS)
@ -626,7 +652,7 @@ program QuAcK
if(doCISD) then
call cpu_time(start_CISD)
call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,eHF)
! call CISD(singlet,triplet,nBas,nC,nO,nV,nR,ERI_MO,eHF)
call cpu_time(end_CISD)
t_CISD = end_CISD - start_CISD
@ -645,11 +671,11 @@ program QuAcK
if(unrestricted) then
call UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,eHF)
else
call dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
end if
call cpu_time(end_RPA)
@ -670,11 +696,11 @@ program QuAcK
if(unrestricted) then
call URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,eHF)
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,eHF)
else
call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
end if
call cpu_time(end_RPAx)
@ -692,8 +718,7 @@ program QuAcK
if(doppRPA) then
call cpu_time(start_ppRPA)
call ppRPA(singlet,triplet, &
nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
call ppRPA(singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_ppRPA)
t_ppRPA = end_ppRPA - start_ppRPA
@ -727,7 +752,7 @@ program QuAcK
call cpu_time(start_GF2)
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF)
call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2
@ -744,8 +769,8 @@ program QuAcK
call cpu_time(start_GF2)
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet,triplet,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_MO,dipole_int,eHF)
call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2
@ -799,11 +824,11 @@ program QuAcK
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
spin_conserved,spin_flip,linGW,eta_GW,nBas,nC,nO,nV,nR,nS, &
ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,PHF,cHF,eHF,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,dipole_int,PHF,cHF,eHF,eG0W0)
end if
@ -826,13 +851,13 @@ program QuAcK
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
ERHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
ERHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,dipole_int,PHF,cHF,eHF,eG0W0)
else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,dipole_int,PHF,cHF,eHF,eG0W0)
end if
call cpu_time(end_evGW)
@ -851,7 +876,7 @@ program QuAcK
call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF)
call cpu_time(end_qsGW)
t_qsGW = end_qsGW - start_qsGW
@ -869,9 +894,9 @@ program QuAcK
if(doG0T0) then
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0)
call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0
@ -887,9 +912,9 @@ program QuAcK
if(doevGT) then
call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0)
call cpu_time(end_evGT)
t_evGT = end_evGT - start_evGT
@ -898,10 +923,6 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Perform evGT calculatiom
!------------------------------------------------------------------------
!------------------------------------------------------------------------
! Information for Monte Carlo calculations
!------------------------------------------------------------------------
@ -1006,7 +1027,7 @@ program QuAcK
call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_ERF_MO,dipole_int,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
t_G0W0 = end_G0W0 - start_G0W0
@ -1020,7 +1041,7 @@ program QuAcK
call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0T0)
call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0

8
src/QuAcK/RPAx.f90
View File

@ -1,4 +1,5 @@
subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI,dipole_int,eHF)
! Perform random phase approximation calculation with exchange (aka TDHF)
@ -24,6 +25,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -62,7 +64,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif
@ -75,7 +77,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif

3
src/QuAcK/UCIS.f90
View File

@ -1,4 +1,4 @@
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,eHF)
subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,eHF)
! Perform configuration interaction single calculation`
@ -20,6 +20,7 @@ subroutine UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,E
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
! Local variables

3
src/QuAcK/UG0W0.f90
View File

@ -1,6 +1,6 @@
subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS, &
ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,PHF,cHF,eHF,eGW)
ENuc,EUHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,PHF,cHF,eHF,eGW)
! Perform unrestricted G0W0 calculation
@ -41,6 +41,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
! Local variables

7
src/QuAcK/URPAx.f90
View File

@ -1,5 +1,5 @@
subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,e)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -28,6 +28,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
! Local variables
@ -77,7 +78,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sc,rho_sc,EcRPAx(ispin),Omega_sc,XpY_sc,XmY_sc)
call print_excitation('URPAx ',5,nS_sc,Omega_sc)
! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
deallocate(Omega_sc,XpY_sc,XmY_sc)
@ -100,7 +101,7 @@ subroutine URPAx(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
call unrestricted_linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,nS_sf,1d0,e, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,Omega_sf,rho_sf,EcRPAx(ispin),Omega_sf,XpY_sf,XmY_sf)
call print_excitation('URPAx ',6,nS_sf,Omega_sf)
! call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
! call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
deallocate(Omega_sf,XpY_sf,XmY_sf)

3
src/QuAcK/UdRPA.f90
View File

@ -1,5 +1,5 @@
subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,e)
ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,e)
! Perform random phase approximation calculation with exchange (aka TDHF) in the unrestricted formalism
@ -28,6 +28,7 @@ subroutine UdRPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,eta,nBas,n
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
! Local variables

7
src/QuAcK/dRPA.f90
View File

@ -1,4 +1,4 @@
subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a direct random phase approximation calculation
@ -24,6 +24,7 @@ subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -62,7 +63,7 @@ subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif
@ -75,7 +76,7 @@ subroutine dRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
call print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
endif

5
src/QuAcK/evGF2.f90
View File

@ -1,5 +1,5 @@
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation
@ -30,6 +30,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -168,7 +169,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if

19
src/QuAcK/evGT.f90
View File

@ -1,6 +1,6 @@
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF,eG0T0)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -21,8 +21,8 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nBas
@ -35,6 +35,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: eG0T0(nBas)
@ -260,10 +261,8 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
if(BSE) then
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGT,eGT,EcRPA,EcBSE)
if(exchange_kernel) then
@ -297,8 +296,8 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC)
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta, &
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,EcAC)
if(exchange_kernel) then

5
src/QuAcK/evGW.f90
View File

@ -1,6 +1,6 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI, &
PHF,cHF,eHF,eG0W0)
dipole_int,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -37,6 +37,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -235,7 +236,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE)
if(exchange_kernel) then

3
src/QuAcK/evUGW.f90
View File

@ -1,6 +1,6 @@
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,PHF,cHF,eHF,eG0W0)
ERHF,Hc,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int,PHF,cHF,eHF,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation
@ -46,6 +46,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart,nspin)
! Local variables

72
src/QuAcK/print_transition_vectors.f90
View File

@ -1,4 +1,4 @@
subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY)
! Print transition vectors for linear response calculation
@ -7,12 +7,14 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
! Input variables
logical,intent(in) :: spin_allowed
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: Omega(nS)
double precision,intent(in) :: XpY(nS,nS)
double precision,intent(in) :: XmY(nS,nS)
@ -20,31 +22,66 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
! Local variables
integer :: ia,jb,i,j,a,b
integer :: ixyz
integer,parameter :: maxS = 10
double precision,parameter :: thres_vec = 0.1d0
double precision :: norm
double precision,parameter :: thres_vec = 0.1d0
double precision,allocatable :: X(:)
double precision,allocatable :: Y(:)
double precision,allocatable :: f(:,:)
double precision,allocatable :: os(:)
! Memory allocation
allocate(X(nS),Y(nS))
allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
! Compute dipole moments and oscillator strengths
f(:,:) = 0d0
if(spin_allowed) then
do ia=1,nS
do ixyz=1,ncart
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
end do
end do
end do
end do
f(:,:) = sqrt(2d0)*f(:,:)
write(*,*) '------------------------'
write(*,*) ' Dipole moments (X Y Z) '
write(*,*) '------------------------'
call matout(nS,ncart,f)
write(*,*)
do ia=1,nS
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
end do
write(*,*) '----------------------'
write(*,*) ' Oscillator strengths '
write(*,*) '----------------------'
call matout(nS,1,os)
write(*,*)
end if
! Print details about excitations
write(*,*)
do ia=1,min(nS,maxS)
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
norm = 0d0
do jb=1,nS
norm = norm + X(jb)*X(jb)
end do
norm = sqrt(norm)
print*,'--------------------------------'
write(*,'(A15,I3,A2,F10.6,A3)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV'
print*,'--------------------------------'
print*,'---------------------------------------------'
write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
print*,'---------------------------------------------'
jb = 0
do j=nC+1,nO
@ -54,12 +91,6 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
end do
end do
norm = 0d0
do jb=1,nS
norm = norm + Y(jb)*Y(jb)
end do
norm = sqrt(norm)
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
@ -71,4 +102,7 @@ subroutine print_transition_vectors(nBas,nC,nO,nV,nR,nS,Omega,XpY,XmY)
end do
write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
write(*,*)
end subroutine print_transition_vectors

6
src/QuAcK/qsGW.f90
View File

@ -1,6 +1,6 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V, &
Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
Hc,ERI_AO_basis,ERI_MO_basis,dipole_int,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation
@ -41,6 +41,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO_basis(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
@ -267,7 +268,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,EcBSE)
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,dipole_int, &
eGW,eGW,EcBSE)
if(exchange_kernel) then

2
src/QuAcK/spatial_to_spin_MO_energy.f90
View File

@ -1,6 +1,6 @@
subroutine spatial_to_spin_MO_energy(nBas,e,nBas2,se)
! Convert ERIs from spatial to spin orbitals
! Convert MO energies from spatial to spin orbitals
implicit none

30
src/QuAcK/unrestricted_spatial_to_spin_MO_energy.f90 Normal file
View File

@ -0,0 +1,30 @@
subroutine unrestricted_spatial_to_spin_MO_energy(nBas,e,nBas2,se)
! Convert MO energies from unrestricted spatial to spin orbitals
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nBas2
double precision,intent(in) :: e(nBas,nspin)
! Local variables
integer :: p
! Output variables
double precision,intent(out) :: se(nBas2)
do p=1,nBas2,2
se(p) = e(p,1)
enddo
do p=2,nBas2,2
se(p) = e(p,2)
enddo
end subroutine unrestricted_spatial_to_spin_MO_energy

4
src/utils/read_integrals.f90
View File

@ -37,6 +37,10 @@ subroutine read_integrals(nBas,S,T,V,Hc,G)
open(unit=10,file='int/Nuc.dat')
open(unit=11,file='int/ERI.dat')
open(unit=21,file='int/x.dat')
open(unit=22,file='int/y.dat')
open(unit=23,file='int/z.dat')
! Read overlap integrals
S(:,:) = 0d0